Table III.
Crystallographic Data Collection and Refinement Statistics
| Structures | PR1M-DRV | PR1M–SQV | PR1M-APV | PR2-APV |
|---|---|---|---|---|
| Space group | P21212 | P212121 | P21212 | C2 |
| Unit cell parameters | ||||
| a (Å) | 58.6 | 29.2 | 58.4 | 106.0 |
| b (Å) | 86.2 | 67.4 | 86.6 | 31.0 |
| c (Å) | 46.2 | 92.8 | 46.3 | 56.2 |
| β (°) | 90.0 | 90.0 | 90.0 | 91.66 |
| Resolution range (Å) | 50–1.42 | 50–1.88 | 50–1.26 | 50–1.51 |
| Unique reflections | 45,155 | 15,355 | 58,771 | 25,917 |
| Rmerge (%) overall (final shell) | 8.4 (33.6) | 10.8 (40.8) | 6.3 (36.1) | 8.1 (25.5) |
| I/σ(I) overall (final shell) | 16.2 (3.0) | 13.7 (2.2) | 14.5 (2.1) | 12.8 (2.9) |
| Completeness (%) overall (final shell) | 90.9 (50.5) | 98.3 (87.5) | 91.3 (59.9) | 90.3 (63.3) |
| Data range for refinement (Å) | 10–1.42 | 10–1.88 | 10–1.26 | 10–1.51 |
| R (%) | 15.7 | 18.8 | 15.9 | 18.2 |
| Rfree (%) | 20.8 | 23.4 | 19.1 | 23.8 |
| No. of solvent atoms (total occupancies) | 178 (138.3) | 100 (83.0) | 162 (103.5) | 144 (124.7) |
| RMS deviation from ideality | ||||
| Bonds (Å) | 0.010 | 0.032 | 0.012 | 0.008 |
| Angle distance (Å) | 0.030 | 2.388* | 0.031 | 0.027 |
| Average B-factors (Å2) | ||||
| Main-chain atoms | 17.8 | 17.3 | 17.0 | 17.7 |
| Side-chain atoms | 24.3 | 22.5 | 23.8 | 23.0 |
| Inhibitor | 15.6 | 19.5 | 17.5 | 20.8 |
| Solvent | 27.9 | 20.3 | 24.6 | 24.6 |
*
RMS deviation in °